(1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one

C27H42O5 — CID 56632968

IUPAC(1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCCCCC[C@@H](C=C[C@@H]1[C@@H]2CCC(=O)C=C2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-2-3-4-9-22(31-26-10-5-7-16-29-26)13-15-24-23-14-12-21(28)18-20(23)19-25(24)32-27-11-6-8-17-30-27/h13,15,18,22-27H,2-12,14,16-17,19H2,1H3/t22-,23+,24+,25+,26?,27?/m0/s1
InChIKeyGHONEQJRARSUGU-IUOFUNPNSA-N
MW446.63 g/mol
LogP5.87
Rot. Bonds10

About (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one

(1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one (PubChem CID 56632968) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one.

Molecular Properties

Compound Name(1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one
PubChem CID56632968
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCCCCC[C@@H](C=C[C@@H]1[C@@H]2CCC(=O)C=C2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-2-3-4-9-22(31-26-10-5-7-16-29-26)13-15-24-23-14-12-21(28)18-20(23)19-25(24)32-27-11-6-8-17-30-27/h13,15,18,22-27H,2-12,14,16-17,19H2,1H3/t22-,23+,24+,25+,26?,27?/m0/s1
InChIKeyGHONEQJRARSUGU-IUOFUNPNSA-N
XLogP5.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one?
The IUPAC name of (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one (CID 56632968) is (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one.
What is the SMILES notation for (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one?
The canonical SMILES for (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one is CCCCC[C@@H](C=C[C@@H]1[C@@H]2CCC(=O)C=C2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one?
The InChIKey is GHONEQJRARSUGU-IUOFUNPNSA-N. The full InChI is InChI=1S/C27H42O5/c1-2-3-4-9-22(31-26-10-5-7-16-29-26)13-15-24-23-14-12-21(28)18-20(23)19-25(24)32-27-11-6-8-17-30-27/h13,15,18,22-27H,2-12,14,16-17,19H2,1H3/t22-,23+,24+,25+,26?,27?/m0/s1.
What are the key properties of (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one?
(1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one has a molecular weight of 446.63 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one is sourced from PubChem (CID 56632968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).